7th International conference on Diffusion in Solids and Liquids (DSL-2011), Algarve, PortugalOrganisation: Special session on Molecular Dynamics Simulation of Diffusion and Related Processes
Description:
Invited by the scientific committee of the 7th International conference on Diffusion in Solids and Liquids (June 2011, Algarve, Portugal) to head the special session âMolecular dynamics simulation of diffusion and related processesâ at the conference and he gave the opening talk at the special session.

The recently introduced analytical model for the heat current autocorrelation function of a crystal with a monatomic lattice [Evteev et al., Phil. Mag. 94 (2014) p. 731 and 94 (2014) p. 3992] is employed in conjunction with the GreenÂ¿Kubo formalism to investigate in detail the results of an equilibrium molecular dynamics calculations of the temperature dependence of the lattice thermal conductivity and phonon dynamics in f.c.c. Ni. Only the contribution to the lattice thermal conductivity determined by the phononÂ¿phonon scattering processes is considered, while the contribution due to phononÂ¿electron scattering processes is intentionally ignored. Nonetheless, during comparison of our data with experiment an estimation of the second contribution is made. Furthermore, by comparing the results obtained for f.c.c. Ni model to those for other models of elemental crystals with the f.c.c. lattice, we give an estimation of the scaling relations of the lattice thermal conductivity with other lattice properties such as the coefficient of thermal expansion and the bulk modulus. Moreover, within the framework of linear response theory and the fluctuation-dissipation theorem, we extend our analysis in this paper into the frequency domain to predict the power spectra of equilibrium fluctuations associated with the phonon-mediated heat dissipation in a monatomic lattice. The practical importance of the analytical treatment lies in the fact that it has the potential to be used in the future to efficiently decode the generic information on the lattice thermal conductivity and phonon dynamics from a power spectrum of the acoustic excitations in a monatomic crystal measured by a spectroscopic technique in the frequency range of about 1Â¿20Â¿THz.

In the framework of molecular dynamic modeling using multiparticle potentials calculated on the basis of submerged atom method, in the system Ni monolayer on (001) Pd singular sur... [more]

In the framework of molecular dynamic modeling using multiparticle potentials calculated on the basis of submerged atom method, in the system Ni monolayer on (001) Pd singular surface it is shown that due to structural-morphologic transformations and diffusive exchange of locations between Ni and Pd atoms formed is the heterostructure: (001) Pd-monolayer of solid solution 75%Ni-25%Pd-monolayer of solid solution 79%Pd-21%Ni. Formation of two adjacent solid solutions' monolayers allows their coherent conjugation via elastic deformation and explains pseudo-metamorphism of subnanometer-thickness films at large component dimensional misfit in initial heterostructure.

Molecular dynamics was used to study the structural and phase transformations of the model of an initially amorphous Fe95C5 alloy upon ultrarapid heating and cooling at an average... [more]

Molecular dynamics was used to study the structural and phase transformations of the model of an initially amorphous Fe95C5 alloy upon ultrarapid heating and cooling at an average rate of Â¿ 6.6Ã1011 K/s. Upon heating from 1140 to 1200 K, the model system was found to undergo crystallization with the formation of an interstitial solid solution of carbon in a-Fe. The model system melts at T = 1800-1900 K. Upon subsequent cooling, the alloy is glassified at T =1020 K. The energy of the homogeneous formation of a crystallization center (Â¿0.79 eV) in the bulk of the amorphous phase of the Fe95C5 alloy was calculated by the model of the activation-energy spectrum.

An information about structure of short-range ordering the amorphous Fe-based alloys, capable to vitrification, and its dependence on atom size of metalloid is obtained via comput... [more]

An information about structure of short-range ordering the amorphous Fe-based alloys, capable to vitrification, and its dependence on atom size of metalloid is obtained via computer experiment. The latter is carried out by the example of Fe83M17 (M: C, B, P) amorphous alloy with composition close to eutectic one by using the methods of molecular dynamics of static relaxation. A local atomic structure of systems is investigated with the help of statistical-and-geometrical analysis, based on the Voronov's radical polyhedron.

Structure and thermodynamic properties of liquid and amorphous iron in the process of isochoric cooling with average rate equal to 1013 K/s are investigated by molecular dynamics ... [more]

Structure and thermodynamic properties of liquid and amorphous iron in the process of isochoric cooling with average rate equal to 1013 K/s are investigated by molecular dynamics and continuous static relaxation methods. The molecular dynamics model (MDM) contains 2000 atoms with empirical pair potential chosen from the elastic properties of a-iron. Step-by-step cooling MDM of melt under dynamic conditions with greater number of particles permits to take into account the processes of local rearrangement of amorphous iron structure under quenching.

Citations

Scopus - 3

1998

Evteev A, Kosilov AT, 'A Software of Molecular Dynamics and Static Relaxation Methods for the Simulation of the Structure of Disordered Systems and Results of its Application for Fe83B17 Alloy', Seria Materialovedenie, 1 4-11 (1998) [C1]

Research Supervision

Number of supervisions

Total current UON EFTSL

Current Supervision

Modelling Thermotransport in Liquid Binary Ni-Zr and Cu-Zr AlloysPhD (Mechanical Engineering), Faculty of Engineering and Built Environment, The University of NewcastleCo-Supervisor

2016

PhD

Manufacturing and Properties of CompositesPhD (Mechanical Engineering), Faculty of Engineering and Built Environment, The University of NewcastleCo-Supervisor

2015

PhD

Modelling of Thermotransport in Engineering MaterialsPhD (Mechanical Engineering), Faculty of Engineering and Built Environment, The University of NewcastleCo-Supervisor

2014

PhD

Interdiffusion and Thermotransport in Engineering Materials.PhD (Mechanical Engineering), Faculty of Engineering and Built Environment, The University of NewcastleCo-Supervisor

Past Supervision

Year

Level of Study

Research Title / Program / Supervisor Type

2016

PhD

Prediction of Phonon Thermal Conductivity of Materials by Molecular Dynamics SimulationPhD (Mechanical Engineering), Faculty of Engineering and Built Environment, The University of NewcastleCo-Supervisor